ethyl 2-[(2R,4R,5R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-4-yl]acetate

C26H26ClNO5S — CID 122381123

IUPACethyl 2-[(2R,4R,5R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@@H](c2ccccc2)O[C@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H26ClNO5S/c1-3-32-24(29)17-23-25(19-7-5-4-6-8-19)33-26(20-11-13-21(27)14-12-20)28(23)34(30,31)22-15-9-18(2)10-16-22/h4-16,23,25-26H,3,17H2,1-2H3/t23-,25-,26-/m1/s1
InChIKeyISVKOVGCWUUXPN-LGPLSSKUSA-N
MW500.02 g/mol
LogP5.43
Rot. Bonds7

About ethyl 2-[(2R,4R,5R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-4-yl]acetate

ethyl 2-[(2R,4R,5R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-4-yl]acetate (PubChem CID 122381123) has the molecular formula C26H26ClNO5S and a molecular weight of 500.02 g/mol. Its IUPAC name is ethyl 2-[(2R,4R,5R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,4R,5R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-4-yl]acetate
PubChem CID122381123
Molecular FormulaC26H26ClNO5S
Molecular Weight500.02 g/mol
Exact Mass499.12
IUPAC Nameethyl 2-[(2R,4R,5R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@@H](c2ccccc2)O[C@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H26ClNO5S/c1-3-32-24(29)17-23-25(19-7-5-4-6-8-19)33-26(20-11-13-21(27)14-12-20)28(23)34(30,31)22-15-9-18(2)10-16-22/h4-16,23,25-26H,3,17H2,1-2H3/t23-,25-,26-/m1/s1
InChIKeyISVKOVGCWUUXPN-LGPLSSKUSA-N
XLogP5.43
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.02
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(2R,4R,5R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-4-yl]acetate with MolForge

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Related Compounds

diethyl (2R,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 175667876
ethyl 2-[(2S,4R,5S)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-nitropyrrolidin-2-yl]acetate
CID 102195897
ethyl 2-[(2R,3S,4R)-7-chloro-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]acetate
CID 122221098
ethyl (4R,5S)-1-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)sulfonyl-2-oxo-5-phenylimidazolidine-4-carboxylate
CID 59485673
diethyl (2R,5S)-2-(4-chlorophenyl)-3-methylsulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 132522763
ethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53384072
(3R)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyloxaziridine
CID 12598044
ethyl 2-[(2S,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate
CID 53231030
1-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]ethanone
CID 10937266
dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 132522758
ethyl (E)-2-[(2S,3R)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-3-phenylprop-2-enoate
CID 177447242
2-(4-methylphenyl)sulfonyl-3-phenyloxaziridine
CID 10967742

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,4R,5R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-4-yl]acetate?
The IUPAC name of ethyl 2-[(2R,4R,5R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-4-yl]acetate (CID 122381123) is ethyl 2-[(2R,4R,5R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,4R,5R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,4R,5R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-4-yl]acetate is CCOC(=O)C[C@@H]1[C@@H](c2ccccc2)O[C@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(2R,4R,5R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-4-yl]acetate?
The InChIKey is ISVKOVGCWUUXPN-LGPLSSKUSA-N. The full InChI is InChI=1S/C26H26ClNO5S/c1-3-32-24(29)17-23-25(19-7-5-4-6-8-19)33-26(20-11-13-21(27)14-12-20)28(23)34(30,31)22-15-9-18(2)10-16-22/h4-16,23,25-26H,3,17H2,1-2H3/t23-,25-,26-/m1/s1.
What are the key properties of ethyl 2-[(2R,4R,5R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-4-yl]acetate?
ethyl 2-[(2R,4R,5R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-4-yl]acetate has a molecular weight of 500.02 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,4R,5R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-4-yl]acetate is sourced from PubChem (CID 122381123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).